5-ethyl-3,17-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,9,11,14(18)-hexaene;hydroiodide

C21H26INO2 — CID 173420637

IUPAC5-ethyl-3,17-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,9,11,14(18)-hexaene;hydroiodide
SMILESCCC1C=C(OC)C2=C(CC=C3C=CCC4=C3C2=C(OC)NC4)C1.I
InChIInChI=1S/C21H25NO2.HI/c1-4-13-10-15-9-8-14-6-5-7-16-12-22-21(24-3)20(18(14)16)19(15)17(11-13)23-2;/h5-6,8,11,13,22H,4,7,9-10,12H2,1-3H3;1H
InChIKeyQFQLQXJZEKQMOH-UHFFFAOYSA-N
MW451.35 g/mol
LogP4.91
Rot. Bonds3

About 5-ethyl-3,17-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,9,11,14(18)-hexaene;hydroiodide

5-ethyl-3,17-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,9,11,14(18)-hexaene;hydroiodide (PubChem CID 173420637) has the molecular formula C21H26INO2 and a molecular weight of 451.35 g/mol. Its IUPAC name is 5-ethyl-3,17-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,9,11,14(18)-hexaene;hydroiodide.

Molecular Properties

Compound Name5-ethyl-3,17-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,9,11,14(18)-hexaene;hydroiodide
PubChem CID173420637
Molecular FormulaC21H26INO2
Molecular Weight451.35 g/mol
Exact Mass451.10
IUPAC Name5-ethyl-3,17-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,9,11,14(18)-hexaene;hydroiodide
SMILESCCC1C=C(OC)C2=C(CC=C3C=CCC4=C3C2=C(OC)NC4)C1.I
InChIInChI=1S/C21H25NO2.HI/c1-4-13-10-15-9-8-14-6-5-7-16-12-22-21(24-3)20(18(14)16)19(15)17(11-13)23-2;/h5-6,8,11,13,22H,4,7,9-10,12H2,1-3H3;1H
InChIKeyQFQLQXJZEKQMOH-UHFFFAOYSA-N
XLogP4.91
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.35
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 5-ethyl-3,17-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,9,11,14(18)-hexaene;hydroiodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3,17-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,9,11,14(18)-hexaene;hydroiodide?
The IUPAC name of 5-ethyl-3,17-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,9,11,14(18)-hexaene;hydroiodide (CID 173420637) is 5-ethyl-3,17-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,9,11,14(18)-hexaene;hydroiodide.
What is the SMILES notation for 5-ethyl-3,17-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,9,11,14(18)-hexaene;hydroiodide?
The canonical SMILES for 5-ethyl-3,17-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,9,11,14(18)-hexaene;hydroiodide is CCC1C=C(OC)C2=C(CC=C3C=CCC4=C3C2=C(OC)NC4)C1.I.
What is the InChIKey of 5-ethyl-3,17-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,9,11,14(18)-hexaene;hydroiodide?
The InChIKey is QFQLQXJZEKQMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2.HI/c1-4-13-10-15-9-8-14-6-5-7-16-12-22-21(24-3)20(18(14)16)19(15)17(11-13)23-2;/h5-6,8,11,13,22H,4,7,9-10,12H2,1-3H3;1H.
What are the key properties of 5-ethyl-3,17-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,9,11,14(18)-hexaene;hydroiodide?
5-ethyl-3,17-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,9,11,14(18)-hexaene;hydroiodide has a molecular weight of 451.35 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3,17-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),3,9,11,14(18)-hexaene;hydroiodide is sourced from PubChem (CID 173420637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).